(1s 2 2s 2 2p 6 3s 2 3p 1 5d 1 ) 3 D S 2+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3252.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 5d- electron | |
| 1 | 3d | 1.210225 | .47435420 |
| 2 | 4d | .659463 | -3.23782580 |
| 3 | 5d | .652204 | 3.44414845 |
| 4 | 3d | 2.767187 | .14954769 |
| 5 | 4d | 3.640906 | -.04900586 |
| 6 | 5d | 12.062165 | .00092091 |
| 7 | 3d | 9.715658 | .00141226 |
| ORB.ENERGY,a.u. | -.205000 | ||
| NORM | 1.000000 | < R > | 9.948411 | < R2 > | 112.934233 | < 1/R > | .147661 | < 1/R**2 > | .055502 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3p- electron | |
| 1 | 2p | 4.674471 | .31964148 |
| 2 | 2p | 1.443027 | -.51512136 |
| 3 | 3p | 2.190368 | -.65669703 |
| 4 | 2p | 9.089760 | .08779011 |
| 5 | 3p | 15.362632 | -.00279850 |
| 6 | 4p | 2.052850 | .07035685 |
| 7 | 5p | 1.637807 | .02896030 |
| 8 | 5p | 43.255529 | -.00004295 |
| ORB.ENERGY,a.u. | -1.255200 | ||
| NORM | 1.000000 | < R > | 1.683454 | < R2 > | 3.265115 | < 1/R > | .790289 | < 1/R**2 > | 1.377943 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3s- electron | |
| 1 | 1s | 3.234020 | -.39184684 |
| 2 | 1s | 11.338863 | .20575188 |
| 3 | 1s | 48.037974 | .00018434 |
| 4 | 2s | 5.138355 | -.16129071 |
| 5 | 3s | 2.471101 | 1.01175074 |
| 6 | 4s | 4.399291 | .09747701 |
| 7 | 3s | 32.081126 | -.00063708 |
| 8 | 5s | 2.350590 | .07769132 |
| ORB.ENERGY,a.u. | -1.708600 | ||
| NORM | 1.000000 | < R > | 1.543510 | < R2 > | 2.716629 | < 1/R > | .876351 | < 1/R**2 > | 4.447888 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 19.442224 | .00331120 |
| 2 | 2p | 8.913614 | .44650698 |
| 3 | 3p | 6.902524 | .50700054 |
| 4 | 5p | 3.897219 | .00493861 |
| 5 | 4p | 5.530465 | .14860774 |
| 6 | 5p | 30.481367 | -.00020772 |
| 7 | 4p | 34.310480 | -.00017356 |
| 8 | 3p | 1.374355 | .00011352 |
| ORB.ENERGY,a.u. | -7.544900 | ||
| NORM | 1.000000 | < R > | .440028 | < R2 > | .240779 | < 1/R > | 2.959488 | < 1/R**2 > | 12.238555 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.010398 | .36728225 |
| 2 | 2s | 6.305172 | -.76623410 |
| 3 | 3s | 5.327074 | -.16179419 |
| 4 | 4s | 23.818615 | .00247621 |
| 5 | 2s | 5.337359 | -.19451423 |
| 6 | 3s | 17.753553 | .00546573 |
| 7 | 4s | 3.661561 | -.00174194 |
| 8 | 5s | 46.166596 | .00011097 |
| ORB.ENERGY,a.u. | -9.849800 | ||
| NORM | 1.000000 | < R > | .474362 | < R2 > | .266716 | < 1/R > | 3.081729 | < 1/R**2 > | 39.096697 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.554947 | 1.01449917 |
| 2 | 2s | 20.544452 | -.02542225 |
| 3 | 3s | 12.090881 | .02045371 |
| 4 | 4s | 16.250972 | -.00018774 |
| 5 | 4s | 31.380112 | .00163461 |
| 6 | 2s | 67.194077 | .00001824 |
| 7 | 5s | 14.508459 | -.00547372 |
| 8 | 3s | 6.587868 | .00045285 |
| 9 | 4s | 3.576950 | -.00001323 |
| ORB.ENERGY,a.u. | -92.338000 |
| NORM | 1.000000 | < R > | .097135 | < R2 > | .012681 | < 1/R > | 15.568106 | < 1/R**2 > | 488.886559 |
Total Energy= -395.28260652 a.u.
Kinetic Energy= 395.28232306 a.u.
Potential Energy= -790.56492959 a.u.
Virial Ratio = -2.00000072